HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | P21/c (14) | 11.195 | 9.325 | 9.941 | 90.00 | 111.22 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.796 | 9.209 | 9.453 | 90.00 | 109.66 | 90.00 | -613.803 eV | 1.77% | Download CIF |
| MACE-OFF Best | P21/c (14) | 11.121 | 9.326 | 9.855 | 90.00 | 110.98 | 90.00 | -97581.645 kJ/mol | 0.28% | Download CIF |
| UMA | P21/c (14) | 11.328 | 9.528 | 10.156 | 90.00 | 111.22 | 90.00 | -608.575 eV | 0.92% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.927 | 9.141 | 9.415 | 90.00 | 110.00 | 90.00 | -613.778 eV | 1.72% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.427 | 8.971 | 9.723 | 90.00 | 109.94 | 90.00 | -97581.443 kJ/mol | 1.46% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.631 | 9.290 | 9.909 | 90.00 | 110.32 | 90.00 | -608.408 eV | 0.85% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.